The Interaction Of Li, Cu And Ag Nanoparticles With Carbon Nanotubes

Based on the CVFF, COMPASS force field and density functional method, we use molecular dynamics simulations to study the interaction between three types of nanoparticles(NPs) and carbon nanotubes(CNTs), mainly by filling NPs into CNTs to achieve the high-efficiency storage of lithium; at the same time, we study the formation of composite nanowires(CNWs) and some factors that affect the structures of the CNWs.In this paper, we first use lithium NP to fill into single-walled carbon nanotubes(SWCNTs). To study the storage efficiency of lithium, we choose three different lengths and four different diameters of SWCNTs respectively. The Li/C ratio can be represented as the total Li atoms/the total C atoms. This is simply written as LirC6. If r becomes greater, the storage ability for lithium will become stronger. Li/C ratio can reach twice of the highest rate in the literature. So we can achieve high-efficiency storage of lithium. By changing the temperature, we can achieve the storage and release of lithium repeatly. At the same time, we study the affects of the initial position of the NPs, temperature and simulation time on the filling process. In order to display the behavior of lithium NPs enter into different kinds of SWCNTs, we computer the MSDs of the six kinds of SWCNTs.Secondly, we use copper NPs to fill into SWCNTs and double-walled carbon nanotubes (DWCNTs). At the same time, we study the effects of the kinds of CNTs for the filling process. We find the copper NPs can form linear structure in CNTs. We use first principles density functional theory to calculation the density of states and band structures of the nanowire and big copper. This nanowire and the CNTs can form CNW, we compare the differences of the CNW and the one by self-scrolling CNTs onto copper nanowire. We also study the affects of the diameters of SWCNTs for the diameters of CNWs.In addition, in order to make different kinds of CNWs, we use Ag NPs to fill SWCNTs. We discover Ag in SWCNTs can form multi-shell structures, each shell is composed of helical or straight rows of atoms. We study the affects of the types of Ag nanoparticles, the diameters of SWCNTs, the numbers of filled Ag atoms for the structures of CNWs. It provides some clues for making CNWs of the ideal structure.